ContaminantDB: Calcium tartrate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 22:55:59 UTC

Update Date

2016-11-09 01:18:15 UTC

Accession Number

CHEM026337

Identification

Common Name

Calcium tartrate

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Calcium 2,3-dihydroxybutanedioic acid	Generator
(R,r)-(+-)-2,3-dihydroxybutanedioic acid, monoammonium monosodium salt	MeSH
Calcium tartrate	MeSH
Sodium ammonium tartrate	MeSH
Stannous tartrate	MeSH
MN(III) tartrate	MeSH
Seignette salt	MeSH
Tartaric acid, ammonium sodium salt, (1:1:1) salt, (r,r)-(+-)-isomer	MeSH
Tartaric acid, calcium salt, (R-r,r)-isomer	MeSH
Calcium tartrate tetrahydrate	MeSH
Tartaric acid, (r,s)-isomer	MeSH
Tartaric acid, (R-(r,r))-isomer	MeSH
Tartaric acid, monoammonium salt, (R-(r,r))-isomer	MeSH
Tartrate	MeSH
Sodium potassium tartrate	MeSH
Potassium tartrate	MeSH
Tartaric acid, ((r,r)-(+-))-isomer	MeSH
Ammonium tartrate	MeSH
Tartaric acid	MeSH
Sodium tartrate	MeSH
Tartaric acid, (S-(r,r))-isomer	MeSH
Aluminum tartrate	MeSH
Calcium tartric acid	Generator

Chemical Formula

C₄H₄CaO₆

Average Molecular Mass

188.148 g/mol

Monoisotopic Mass

187.963 g/mol

CAS Registry Number

Not Available

IUPAC Name

calcium 2,3-dihydroxybutanedioate

Traditional Name

calcium tartrate

SMILES

[Ca++].OC(C(O)C([O-])=O)C([O-])=O

InChI Identifier

InChI=1S/C4H6O6.Ca/c5-1(3(7)8)2(6)4(9)10;/h1-2,5-6H,(H,7,8)(H,9,10);/q;+2/p-2

InChI Key

GUPPESBEIQALOS-UHFFFAOYSA-L

Chemical Taxonomy

Description

belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Beta hydroxy acids and derivatives

Direct Parent

Beta hydroxy acids and derivatives

Alternative Parents

Substituents

Beta-hydroxy acid
Short-chain hydroxy acid
Fatty acid
Monosaccharide
Dicarboxylic acid or derivatives
1,2-diol
Carboxylic acid salt
Secondary alcohol
Organic calcium salt
Carboxylic acid derivative
Carboxylic acid
Organic oxygen compound
Organooxygen compound
Organic salt
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	144 g/L	ALOGPS
logP	-0.76	ALOGPS
logP	-1.8	ChemAxon
logS	-0.23	ALOGPS
pKa (Strongest Acidic)	2.72	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	120.72 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	47.89 m³·mol⁻¹	ChemAxon
Polarizability	10.77 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-a4617773688ee9dfc591	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-a4617773688ee9dfc591	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0900000000-a4617773688ee9dfc591	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-6f6be7b7725cf34574e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-6f6be7b7725cf34574e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-0900000000-6f6be7b7725cf34574e4	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0303005

FooDB ID

FDB007243

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

10606089

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Calcium tartrate (CHEM026337)

Structure for CHEM026337: Calcium tartrate